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First-principles study of spontaneous polarization in multiferroic BiFeO
J. B. Neaton, C. Ederer, U. V. Waghmare +2
The ground-state structural and electronic properties of ferroelectric BiFeO are calculated using density functional theory within the local spin-density approximation and the…
Tunability of High-Dielectric-Constant Materials from First Principles
K. M. Rabe
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.
Enhanced polarization in strained BaTiO from first principles
J. B. Neaton, C. -L. Hsueh, K. M. Rabe
The structure, polarization, and zone-center phonons of bulk tetragonal BaTiO under compressive epitaxial stress are calculated using density functional theory within the local…
Dynamic Local Distortions in Ferroelectrics
H. Krakauer, R. Yu, C. -Z. Wang +2
Molecular-dynamics simulations of KNbO reveal preformed dynamic chain-like structures, present even in the paraelectric phase, that are related to the softening of phonon branc…